ethyl 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylate

C37H46N4O4 — CID 130200054

About ethyl 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylate

ethyl 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylate (PubChem CID 130200054) has the molecular formula C37H46N4O4 and a molecular weight of 610.80 g/mol. Its IUPAC name is ethyl 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylate
• PubChem CID: 130200054
• Molecular Formula: C37H46N4O4
• Molecular Weight: 610.80 g/mol
• Exact Mass: 610.35
• IUPAC Name: ethyl 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cnn(-c2cccc(C3=C(COc4ccc(C5CCN(C(=O)C6CC6)CC5)c(CC)c4)C(C)CCC3)n2)c1C
• InChI: InChI=1S/C37H46N4O4/c1-5-26-21-29(15-16-30(26)27-17-19-40(20-18-27)36(42)28-13-14-28)45-23-33-24(3)9-7-10-31(33)34-11-8-12-35(39-34)41-25(4)32(22-38-41)37(43)44-6-2/h8,11-12,15-16,21-22,24,27-28H,5-7,9-10,13-14,17-20,23H2,1-4H3
• InChIKey: UDPQPDGQRXYHLE-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 86.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.80
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylate?

The IUPAC name of ethyl 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylate (CID 130200054) is ethyl 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylate.

What is the SMILES notation for ethyl 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylate?

The canonical SMILES for ethyl 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(C3=C(COc4ccc(C5CCN(C(=O)C6CC6)CC5)c(CC)c4)C(C)CCC3)n2)c1C.

What is the InChIKey of ethyl 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylate?

The InChIKey is UDPQPDGQRXYHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N4O4/c1-5-26-21-29(15-16-30(26)27-17-19-40(20-18-27)36(42)28-13-14-28)45-23-33-24(3)9-7-10-31(33)34-11-8-12-35(39-34)41-25(4)32(22-38-41)37(43)44-6-2/h8,11-12,15-16,21-22,24,27-28H,5-7,9-10,13-14,17-20,23H2,1-4H3.

What are the key properties of ethyl 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylate?

ethyl 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylate has a molecular weight of 610.80 g/mol, XLogP of 7.08, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylate is sourced from PubChem (CID 130200054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).